6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

C20H24F3N7O4 — CID 155828567

IUPAC6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CCC3(C2)CN(c2cnn(C)c2)C(=O)CN3C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7O2.C2HF3O2/c1-13-6-20-15(8-19-13)17(27)24-5-4-18(11-24)12-25(16(26)10-22(18)2)14-7-21-23(3)9-14;3-2(4,5)1(6)7/h6-9H,4-5,10-12H2,1-3H3;(H,6,7)
InChIKeyFEPCXLMUXKETGN-UHFFFAOYSA-N
MW483.45 g/mol
LogP0.72
Rot. Bonds2

About 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid

6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (PubChem CID 155828567) has the molecular formula C20H24F3N7O4 and a molecular weight of 483.45 g/mol. Its IUPAC name is 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
PubChem CID155828567
Molecular FormulaC20H24F3N7O4
Molecular Weight483.45 g/mol
Exact Mass483.18
IUPAC Name6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid
SMILESCc1cnc(C(=O)N2CCC3(C2)CN(c2cnn(C)c2)C(=O)CN3C)cn1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23N7O2.C2HF3O2/c1-13-6-20-15(8-19-13)17(27)24-5-4-18(11-24)12-25(16(26)10-22(18)2)14-7-21-23(3)9-14;3-2(4,5)1(6)7/h6-9H,4-5,10-12H2,1-3H3;(H,6,7)
InChIKeyFEPCXLMUXKETGN-UHFFFAOYSA-N
XLogP0.72
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.45
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid (CID 155828567) is 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is Cc1cnc(C(=O)N2CCC3(C2)CN(c2cnn(C)c2)C(=O)CN3C)cn1.O=C(O)C(F)(F)F.
What is the InChIKey of 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
The InChIKey is FEPCXLMUXKETGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N7O2.C2HF3O2/c1-13-6-20-15(8-19-13)17(27)24-5-4-18(11-24)12-25(16(26)10-22(18)2)14-7-21-23(3)9-14;3-2(4,5)1(6)7/h6-9H,4-5,10-12H2,1-3H3;(H,6,7).
What are the key properties of 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid?
6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid has a molecular weight of 483.45 g/mol, XLogP of 0.72, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-2-(5-methylpyrazine-2-carbonyl)-9-(1-methylpyrazol-4-yl)-2,6,9-triazaspiro[4.5]decan-8-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155828567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).